Molecule

ID:42230

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrClNO₂
Molecular Mass
280.54614
Exact Mass
278.96616828
Charge
0
InChI
InChI=1S/C9H10BrNO2.ClH/c1-13-9(12)8(11)6-2-4-7(10)5-3-6;/h2-5,8H,11H2,1H3;1H
InChIKey
CSBFDIDFULVKDP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccc(cc1)Br)N.Cl
Isomeric Smiles
C(=O)(C(c1ccc(cc1)Br)N)OC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.52391154
LogD (pH = 7.4)
1.6316631
Log P
1.7036005
Molar Refractivity
52.7532
Polarizability
20.976572
Polar Surface Area
52.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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